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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 21:08:10 UTC
Update Date2022-09-22 18:35:15 UTC
HMDB IDHMDB0341429
Secondary Accession NumbersNone
Metabolite Identification
Common NameVasicinolone
DescriptionVasicinolone belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. Vasicinolone is a strong basic compound (based on its pKa).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC11H10N2O3
Average Molecular Weight218.212
Monoisotopic Molecular Weight218.06914219
IUPAC Name3,7-dihydroxy-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
Traditional Name3,7-dihydroxy-1H,2H,3H-pyrrolo[2,1-b]quinazolin-9-one
CAS Registry NumberNot Available
SMILES
OC1CCN2C1=NC1=CC=C(O)C=C1C2=O
InChI Identifier
InChI=1S/C11H10N2O3/c14-6-1-2-8-7(5-6)11(16)13-4-3-9(15)10(13)12-8/h1-2,5,9,14-15H,3-4H2
InChI KeyMKNHUAILAQZBTQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazanaphthalenes
Sub ClassBenzodiazines
Direct ParentQuinazolines
Alternative Parents
Substituents
  • Quinazoline
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Pyrimidone
  • Pyrimidine
  • Benzenoid
  • Heteroaromatic compound
  • Lactam
  • Secondary alcohol
  • Azacycle
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.11ALOGPS
logP-0.023ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)8.62ChemAxon
pKa (Strongest Basic)3.36ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area73.13 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity58.61 m³·mol⁻¹ChemAxon
Polarizability21.62 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13970119
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Meister I, Zhang P, Sinha A, Skold CM, Wheelock AM, Izumi T, Chaleckis R, Wheelock CE: High-Precision Automated Workflow for Urinary Untargeted Metabolomic Epidemiology. Anal Chem. 2021 Mar 30;93(12):5248-5258. doi: 10.1021/acs.analchem.1c00203. Epub 2021 Mar 19. [PubMed:33739820 ]